Mrv1652306031606372D          

 15 14  0  0  0  0            999 V2000
   -1.3184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  2  0  0  0  0
 14  3  1  0  0  0  0
  5 14  1  4  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043137

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC=C(C(=O)OCC)C(=O)C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H12F2O4/c1-3-14-5-6(7(12)8(10)11)9(13)15-4-2/h5,8H,3-4H2,1-2H3

> <INCHI_KEY>
KDVPGBVZKTVEIS-UHFFFAOYSA-N

> <FORMULA>
C9H12F2O4

> <MOLECULAR_WEIGHT>
222.188

> <EXACT_MASS>
222.070365192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.944239637150872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.4797480856666667

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.066654092211799

> <JCHEM_PKA_STRONGEST_BASIC>
-4.80912001641444

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
48.05080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl-2-(ethoxymethylene-4,4-difluoro (acetoacetate)

> <CAS>
176969-33-8

$$$$